ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate

C17H22N4O4S2 — CID 3651135

IUPACethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C17H22N4O4S2/c1-2-25-17(24)20-9-7-19(8-10-20)13(22)4-3-6-21-15(23)14-12(5-11-27-14)18-16(21)26/h5,11H,2-4,6-10H2,1H3,(H,18,26)
InChIKeyCRKJDLLXWXMZRF-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.20
Rot. Bonds5

About ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate

ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 3651135) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate
PubChem CID3651135
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Nameethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C17H22N4O4S2/c1-2-25-17(24)20-9-7-19(8-10-20)13(22)4-3-6-21-15(23)14-12(5-11-27-14)18-16(21)26/h5,11H,2-4,6-10H2,1H3,(H,18,26)
InChIKeyCRKJDLLXWXMZRF-UHFFFAOYSA-N
XLogP2.20
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)pentanoyl]piperazine-1-carboxylate
CID 3669734
N-cyclopentyl-2-(3-ethyl-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)acetamide
CID 6486186
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(3-methylbutyl)pentanamide
CID 16195422
6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004607
6-[1-{2-[(3-methoxypropyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004821
ethyl 4-[3-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)propanoyl]piperazine-1-carboxylate
CID 3676869
N-(2-Methylcyclohexyl)-4-{4-oxo-2-sulfanylidene-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}butanamide
CID 5192174
2-(2,4-dioxo-3-(2-oxo-2-(piperidin-1-yl)ethyl)-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)-N,N-diethylacetamide
CID 8070531
1'-(4-(2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)butanoyl)-[1,4'-bipiperidine]-4'-carboxamide
CID 2068194
6-{1-[(dipropylcarbamoyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-phenylhexanamide
CID 12006099
6-(1-{[(2-Methoxyethyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)-N-phenylhexanamide
CID 12006127
4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-oxopropyl]-1-piperazinecarboxylic acid ethyl ester
CID 3261208

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate (CID 3651135) is ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1.
What is the InChIKey of ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate?
The InChIKey is CRKJDLLXWXMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-2-25-17(24)20-9-7-19(8-10-20)13(22)4-3-6-21-15(23)14-12(5-11-27-14)18-16(21)26/h5,11H,2-4,6-10H2,1H3,(H,18,26).
What are the key properties of ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3651135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).